Commit Graph

6 Commits

Author SHA1 Message Date
Paul Kent 2109b96ca1 pw2qmcpack for Quantum Espresso v5.3.0
Tested only for successful HDF5 usage and single node, bccH ae pw
conversion. Larger test required before production use.

In addition to the usual interface changes, this QE release included
significant updates to the autoconf based configuration. I added
macros for HDF5 detection and setup in the same
style. install/configure is now properly regenerated by autoconf from
configure.ac with our changes. Previously we edited the generated
files.

Generating this patch was not time efficient. Update process is fragile. 



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6684 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2016-01-14 20:31:53 +00:00
Paul Kent 204939b6d3 Autodownload and patch script for QE 5.2.1 and pw2qmcpack. Minor update due to changed calls to ESM code in read_file_lite (unused but needed to link).
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6596 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-10-12 21:16:10 +00:00
Paul Kent e0eae4f082 fix: Had not updated name of patch file
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6491 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-24 23:15:08 +00:00
Paul Kent ce00b08411 pw2qmcpack for QE 5.2.0
Note: FFT interfaces were updated. Only tested at gamma. Unfolding not tested.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6490 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2015-06-24 23:10:18 +00:00
Anouar Benali 52361bf758 Bug fix for espresso 5.1 due to openfil_pp.f90 redefinition of nwordwfc_new=0.5*nwordwfc_old
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6404 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-11-25 02:02:03 +00:00
Paul Kent 824a52228f Added William's QE5.1 patch and script to automate download and patching
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6363 e5b18d87-469d-4833-9cc0-8cdfa06e9491
2014-10-01 21:34:05 +00:00